2-Chloro-6-(ethoxycarbonyl)pyridine-4-boronic acid, pinacol ester - ≥96% , CAS No.741709-70-6

CAS: 741709-70-6 Cat. No.: C186358 Molecular Weight: 311.6 EC Number: 802-078-9

GRADE & PURITY ≥96%

Synonyms

2-Chloro-6-(ethoxycarbonyl)pyridine-4-boronic acid pinacol ester | AKOS022184204 | MFCD11617858 | AT13804 | ethyl 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate | 2-Chloro-6-(ethoxycarbonyl)pyridine-4-boronic acid, pinacol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Chloro-6-(ethoxycarbonyl)pyridine-4-boronic acid pinacol ester | AKOS022184204 | MFCD11617858 | AT13804 | ethyl 6-chloro-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyridine-2-carboxylate | 2-Chloro-6-(ethoxycarbonyl)pyridine-4-boronic acid, pinacol

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC(=C2)Cl)C(=O)OCC
• IUPAC Name: ethyl 6-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
• InChIKey: JOOSYBYWNZTCQF-UHFFFAOYSA-N
• INCHI: 1S/C14H19BClNO4/c1-6-19-12(18)10-7-9(8-11(16)17-10)15-20-13(2,3)14(4,5)21-15/h7-8H,6H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=NC(=C2)Cl)C(=O)OCC
• Molecular Weight: 311.6
• Reaxy-Rn: 53839289
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=53839289&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: 2-halopyridines Aryl chlorides Heteroaromatic compounds Dioxaborolanes Boronic acid esters Carboxylic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - 2-halopyridine - Aryl chloride - Aryl halide - Boronic acid ester - Heteroaromatic compound - 1,3,2-dioxaborolane - Boronic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic metalloid moeity - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 311.570 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 311.11 Da
• Monoisotopic Mass: 311.11 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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